2-(3-cyclobutyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase编号: 741867
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1c(=O)[nH]nc1C1CCC1
• InChI: InChI=1S/C13H13N3O3/c17-12(18)9-6-1-2-7-10(9)16-11(8-4-3-5-8)14-15-13(16)19/h1-2,6-8H,3-5H2,(H,15,19)(H,17,18)
• InChIKey: FEEOVXIYUKWKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclobutyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC传统名: 2-(3-cyclobutyl-5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
• 别名: 2-(3-cyclobutyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.366905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08450825
• LogD (pH = 7.4): -1.2096657
• Log P: 2.203724
• 摩尔折射率: 67.0963 cm^3
• 极化性: 25.367418 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.26
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3